|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H3AlO3 (Aluminum hydroxide)
1A' C3H
1910171554
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3 INChIKey=
MP3/daug-cc-pVTZ
Point group is C3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Al1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
1.6943 |
0.0000 |
|
0.0260 |
-1.6941 |
0.0000 |
| O3 |
-1.4673 |
-0.8472 |
0.0000 |
|
1.4541 |
0.8696 |
0.0000 |
| O4 |
1.4673 |
-0.8472 |
0.0000 |
|
-1.4801 |
0.8245 |
0.0000 |
| H5 |
-0.7894 |
2.2247 |
0.0000 |
|
0.8235 |
-2.2123 |
0.0000 |
| H6 |
-1.5320 |
-1.7960 |
0.0000 |
|
1.5042 |
1.8193 |
0.0000 |
| H7 |
2.3214 |
-0.4287 |
0.0000 |
|
-2.3277 |
0.3930 |
0.0000 |
Atom - Atom Distances (Å)
| |
Al1 |
O2 |
O3 |
O4 |
H5 |
H6 |
H7 |
| Al1 |
| 1.6943 |
1.6943 |
1.6943 |
2.3606 |
2.3606 |
2.3606 |
| O2 |
1.6943 |
| 2.9346 |
2.9346 |
0.9511 |
3.8117 |
3.1458 |
| O3 |
1.6943 |
2.9346 |
| 2.9346 |
3.1458 |
0.9511 |
3.8117 |
| O4 |
1.6943 |
2.9346 |
2.9346 |
| 3.8117 |
3.1458 |
0.9511 |
| H5 |
2.3606 |
0.9511 |
3.1458 |
3.8117 |
| 4.0887 |
4.0887 |
| H6 |
2.3606 |
3.8117 |
0.9511 |
3.1458 |
4.0887 |
| 4.0887 |
| H7 |
2.3606 |
3.1458 |
3.8117 |
0.9511 |
4.0887 |
4.0887 |
|
Maximum atom distance is 4.0887Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Al1 |
O3 |
120.000 |
|
O2 |
Al1 |
O4 |
120.000 |
|
O3 |
Al1 |
O4 |
120.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Al1 |
O2 |
H5 |
123.897 |
|
Al1 |
O3 |
H6 |
123.897 |
|
Al1 |
O4 |
H7 |
123.897 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.